(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole

C23H21ClFN3 — CID 170031362

IUPAC(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
SMILESCc1ncccc1-c1c(Cl)c(F)cc2c1C[C@]1(c3ccccc3)CNCCN21
InChIInChI=1S/C23H21ClFN3/c1-15-17(8-5-9-27-15)21-18-13-23(16-6-3-2-4-7-16)14-26-10-11-28(23)20(18)12-19(25)22(21)24/h2-9,12,26H,10-11,13-14H2,1H3/t23-/m1/s1
InChIKeyRZQJXKNVFJGIHY-HSZRJFAPSA-N
MW393.89 g/mol
LogP4.71
Rot. Bonds2

About (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole

(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole (PubChem CID 170031362) has the molecular formula C23H21ClFN3 and a molecular weight of 393.89 g/mol. Its IUPAC name is (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
PubChem CID170031362
Molecular FormulaC23H21ClFN3
Molecular Weight393.89 g/mol
Exact Mass393.14
IUPAC Name(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
SMILESCc1ncccc1-c1c(Cl)c(F)cc2c1C[C@]1(c3ccccc3)CNCCN21
InChIInChI=1S/C23H21ClFN3/c1-15-17(8-5-9-27-15)21-18-13-23(16-6-3-2-4-7-16)14-26-10-11-28(23)20(18)12-19(25)22(21)24/h2-9,12,26H,10-11,13-14H2,1H3/t23-/m1/s1
InChIKeyRZQJXKNVFJGIHY-HSZRJFAPSA-N
XLogP4.71
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole (CID 170031362) is (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole is Cc1ncccc1-c1c(Cl)c(F)cc2c1C[C@]1(c3ccccc3)CNCCN21.
What is the InChIKey of (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
The InChIKey is RZQJXKNVFJGIHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21ClFN3/c1-15-17(8-5-9-27-15)21-18-13-23(16-6-3-2-4-7-16)14-26-10-11-28(23)20(18)12-19(25)22(21)24/h2-9,12,26H,10-11,13-14H2,1H3/t23-/m1/s1.
What are the key properties of (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole has a molecular weight of 393.89 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 170031362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).